ACCESSION: MSBNK-BAFG-CSL23111016025
RECORD_TITLE: 3-Methyl-4-(methylthio)phenol; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 3-Methyl-4-(methylthio)phenol
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C8H10OS
CH$EXACT_MASS: 154.0452
CH$SMILES: CC1=C(C=CC(=C1)O)SC
CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3
CH$LINK: CAS 3120-74-9
CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.802 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 155.0525
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-056r-9500000000-ea32d88179df5480186e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  39.024 0.5 37
  44.9799 0.9 67
  51.0236 1.5 112
  53.04 0.4 30
  77.0392 13.3 999
  78.0472 0.4 30
  79.055 5.1 383
  80.0635 0.7 52
  89.0375 0.8 60
  90.0481 1.2 90
  97.0103 1.5 112
  105.0447 0.5 37
  107.0496 11.6 871
  108.0577 2.2 165
  111.0263 0.7 52
//
